Computational studies for characterizing an unstudied nanoparticle

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Azad Sonaye
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I have access to a nanoparticle that no one has done a computational study on. I want to know specifically what kind of computational studies i can do on it. e.g Ab initio calculations and m.d. simulations. I want to know what properties could be computed and how to go about it.
 

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What size "nanoparticle"?
 

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